13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one

C15H25NO2 — CID 566440

IUPAC13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one
SMILESCCCCC1C2CCCC13CCCCN3C(=O)O2
InChIInChI=1S/C15H25NO2/c1-2-3-7-12-13-8-6-10-15(12)9-4-5-11-16(15)14(17)18-13/h12-13H,2-11H2,1H3
InChIKeyQTHRVFGWDWQHEI-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.72
Rot. Bonds3

About 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one

13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one (PubChem CID 566440) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one.

Molecular Properties

Compound Name13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one
PubChem CID566440
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one
SMILESCCCCC1C2CCCC13CCCCN3C(=O)O2
InChIInChI=1S/C15H25NO2/c1-2-3-7-12-13-8-6-10-15(12)9-4-5-11-16(15)14(17)18-13/h12-13H,2-11H2,1H3
InChIKeyQTHRVFGWDWQHEI-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one?
The IUPAC name of 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one (CID 566440) is 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one.
What is the SMILES notation for 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one?
The canonical SMILES for 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one is CCCCC1C2CCCC13CCCCN3C(=O)O2.
What is the InChIKey of 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one?
The InChIKey is QTHRVFGWDWQHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-3-7-12-13-8-6-10-15(12)9-4-5-11-16(15)14(17)18-13/h12-13H,2-11H2,1H3.
What are the key properties of 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one?
13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one has a molecular weight of 251.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butyl-8-oxa-6-azatricyclo[7.3.1.01,6]tridecan-7-one is sourced from PubChem (CID 566440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).